ACCESSION: MSBNK-Eawag-EQ325602
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3256

CH$NAME: Chlorthiazide
CH$NAME: 6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆ClN₃O₄S₂
CH$EXACT_MASS: 294.94883
CH$SMILES: C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=N2
CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
CH$LINK: CAS 58-94-6
CH$LINK: KEGG C07461
CH$LINK: PUBCHEM CID:2720
CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2619
CH$LINK: COMPTOX DTXSID0022800

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 295.956
MS$FOCUSED_ION: PRECURSOR_M/Z 295.9561
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-002b-0090000000-5645eee512f78cd689a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.984 C5H2Cl+ 1 96.984 0.06
  123.995 C6H3ClN+ 1 123.9949 0.78
  131.9668 C4H3ClNS+ 2 131.9669 -0.56
  134.0474 C7H6N2O+ 1 134.0475 -0.7
  139.9897 C6H3ClNO+ 1 139.9898 -0.63
  141.0214 C6H6ClN2+ 1 141.0214 -0.02
  141.9506 C5HClNS+ 2 141.9513 -4.54
  142.0055 C6H5ClNO+ 1 142.0054 0.51
  152.0136 C7H5ClN2+ 1 152.0136 0.35
  155.9845 C6H3ClNO2+ 1 155.9847 -0.91
  157.0162 C6H6ClN2O+ 1 157.0163 -1.06
  158.0002 C6H5ClNO2+ 1 158.0003 -0.97
  159.9618 C5H3ClNOS+ 1 159.9618 -0.49
  169.0162 C7H6ClN2O+ 1 169.0163 -0.57
  169.946 C6HClNOS+ 1 169.9462 -1.11
  187.9567 C6H3ClNO2S+ 1 187.9568 -0.18
  203.9516 C6H3ClNO3S+ 1 203.9517 -0.28
  204.9834 C6H6ClN2O2S+ 1 204.9833 0.33
  214.9677 C7H4ClN2O2S+ 1 214.9677 0.08
  215.9747 C7H5ClN2O2S+ 1 215.9755 -3.74
  220.9782 C6H6ClN2O3S+ 1 220.9782 0.01
  230.9626 C7H4ClN2O3S+ 1 230.9626 0.1
  232.9783 C7H6ClN2O3S+ 1 232.9782 0.18
  242.9738 C7H4ClN4O2S+ 2 242.9738 0.08
  268.9451 C6H6ClN2O4S2+ 1 268.9452 -0.27
  278.9295 C7H4ClN2O4S2+ 1 278.9296 -0.22
  286.9558 C4H6ClN5O4S2+ 1 286.9544 4.62
  295.956 C7H7ClN3O4S2+ 1 295.9561 -0.31
  310.9555 C6H6ClN5O4S2+ 1 310.9544 3.33
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  96.984 24957.5 1
  123.995 31744.9 1
  131.9668 79672.6 4
  134.0474 50074 2
  139.9897 21069.5 1
  141.0214 31621.3 1
  141.9506 55288.3 3
  142.0055 53303.2 3
  152.0136 18846.1 1
  155.9845 22853.1 1
  157.0162 33607.9 1
  158.0002 46830.1 2
  159.9618 58020.6 3
  169.0162 53268.3 3
  169.946 57402.7 3
  187.9567 270483.9 15
  203.9516 310164.2 17
  204.9834 2690315.5 155
  214.9677 396990.9 22
  215.9747 44824.8 2
  220.9782 1069120.4 61
  230.9626 2186440.2 126
  232.9783 119318.9 6
  242.9738 1256234.2 72
  268.9451 70245.4 4
  278.9295 13920062 803
  286.9558 1466174.1 84
  295.956 17302878 999
  310.9555 137303.7 7
//